USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 47:sc= 0.0579 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.305 16.261 -2.884 1.00 0.00 N ATOM 10 CA CYS A 2 13.407 16.832 -2.070 1.00 0.00 C ATOM 11 C CYS A 2 13.536 16.068 -0.710 1.00 0.00 C ATOM 12 O CYS A 2 12.961 16.461 0.311 1.00 0.00 O ATOM 13 CB CYS A 2 13.141 18.344 -1.911 1.00 0.00 C ATOM 14 SG CYS A 2 14.487 19.123 -0.992 1.00 0.00 S ATOM 0 HA CYS A 2 14.372 16.708 -2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.045 18.809 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.197 18.501 -1.390 1.00 0.00 H new ATOM 19 N CYS A 3 14.309 14.974 -0.704 1.00 0.00 N ATOM 20 CA CYS A 3 14.842 14.351 0.535 1.00 0.00 C ATOM 21 C CYS A 3 16.243 14.933 0.926 1.00 0.00 C ATOM 22 O CYS A 3 17.066 15.228 0.051 1.00 0.00 O ATOM 23 CB CYS A 3 14.941 12.840 0.253 1.00 0.00 C ATOM 24 SG CYS A 3 16.297 12.534 -0.894 1.00 0.00 S ATOM 0 H CYS A 3 14.588 14.488 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 3 14.183 14.560 1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.106 12.295 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.004 12.475 -0.168 1.00 0.00 H new ATOM 29 N SER A 4 16.565 15.019 2.224 1.00 0.00 N ATOM 30 CA SER A 4 17.925 15.444 2.680 1.00 0.00 C ATOM 31 C SER A 4 19.006 14.303 2.653 1.00 0.00 C ATOM 32 O SER A 4 19.551 13.898 3.683 1.00 0.00 O ATOM 33 CB SER A 4 17.740 16.148 4.044 1.00 0.00 C ATOM 34 OG SER A 4 17.310 15.270 5.092 1.00 0.00 O ATOM 0 H SER A 4 15.918 14.805 2.983 1.00 0.00 H new ATOM 0 HA SER A 4 18.358 16.148 1.969 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.683 16.612 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.011 16.951 3.933 1.00 0.00 H new ATOM 0 HG SER A 4 17.852 14.454 5.078 1.00 0.00 H new ATOM 40 N ASP A 5 19.288 13.752 1.457 1.00 0.00 N ATOM 41 CA ASP A 5 20.063 12.490 1.280 1.00 0.00 C ATOM 42 C ASP A 5 20.566 12.322 -0.203 1.00 0.00 C ATOM 43 O ASP A 5 19.918 12.748 -1.163 1.00 0.00 O ATOM 44 CB ASP A 5 19.169 11.304 1.759 1.00 0.00 C ATOM 45 CG ASP A 5 19.806 9.926 1.688 1.00 0.00 C ATOM 46 OD1 ASP A 5 19.459 9.057 0.892 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.838 9.797 2.563 1.00 0.00 O ATOM 0 H ASP A 5 18.986 14.166 0.575 1.00 0.00 H new ATOM 0 HA ASP A 5 20.969 12.514 1.885 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.870 11.493 2.790 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.259 11.294 1.159 1.00 0.00 H new ATOM 53 N LYS A 6 21.703 11.620 -0.372 1.00 0.00 N ATOM 54 CA LYS A 6 22.363 11.390 -1.689 1.00 0.00 C ATOM 55 C LYS A 6 21.496 10.774 -2.854 1.00 0.00 C ATOM 56 O LYS A 6 21.229 11.456 -3.847 1.00 0.00 O ATOM 57 CB LYS A 6 23.657 10.580 -1.364 1.00 0.00 C ATOM 58 CG LYS A 6 24.671 10.412 -2.520 1.00 0.00 C ATOM 59 CD LYS A 6 25.491 11.674 -2.856 1.00 0.00 C ATOM 60 CE LYS A 6 26.603 11.960 -1.837 1.00 0.00 C ATOM 61 NZ LYS A 6 27.422 13.089 -2.305 1.00 0.00 N ATOM 0 H LYS A 6 22.202 11.188 0.406 1.00 0.00 H new ATOM 0 HA LYS A 6 22.572 12.359 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.165 11.067 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.362 9.588 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.360 9.607 -2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.132 10.099 -3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.934 11.559 -3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.821 12.533 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.168 12.191 -0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.226 11.075 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 28.175 13.282 -1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.848 12.852 -3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 26.823 13.933 -2.409 1.00 0.00 H new ATOM 74 N ARG A 7 21.088 9.494 -2.781 1.00 0.00 N ATOM 75 CA ARG A 7 20.483 8.773 -3.953 1.00 0.00 C ATOM 76 C ARG A 7 18.940 8.917 -4.199 1.00 0.00 C ATOM 77 O ARG A 7 18.476 8.563 -5.288 1.00 0.00 O ATOM 78 CB ARG A 7 20.974 7.300 -3.916 1.00 0.00 C ATOM 79 CG ARG A 7 22.413 7.115 -4.464 1.00 0.00 C ATOM 80 CD ARG A 7 23.070 5.770 -4.111 1.00 0.00 C ATOM 81 NE ARG A 7 23.741 5.872 -2.787 1.00 0.00 N ATOM 82 CZ ARG A 7 24.806 5.181 -2.403 1.00 0.00 C ATOM 83 NH1 ARG A 7 25.396 4.277 -3.123 1.00 0.00 N ATOM 84 NH2 ARG A 7 25.281 5.428 -1.237 1.00 0.00 N ATOM 0 H ARG A 7 21.159 8.927 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 7 20.846 9.291 -4.841 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.935 6.938 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.290 6.682 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.390 7.218 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.039 7.921 -4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.318 4.982 -4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.796 5.496 -4.877 1.00 0.00 H new ATOM 0 HE ARG A 7 23.347 6.531 -2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 7 25.043 4.057 -4.054 1.00 0.00 H new ATOM 0 HH12 ARG A 7 26.213 3.787 -2.758 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.840 6.133 -0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 7 26.099 4.920 -0.901 1.00 0.00 H new ATOM 97 N CYS A 8 18.150 9.452 -3.252 1.00 0.00 N ATOM 98 CA CYS A 8 16.735 9.859 -3.500 1.00 0.00 C ATOM 99 C CYS A 8 16.524 11.205 -4.285 1.00 0.00 C ATOM 100 O CYS A 8 15.793 11.212 -5.283 1.00 0.00 O ATOM 101 CB CYS A 8 15.995 9.735 -2.154 1.00 0.00 C ATOM 102 SG CYS A 8 16.828 10.619 -0.833 1.00 0.00 S ATOM 0 H CYS A 8 18.462 9.618 -2.295 1.00 0.00 H new ATOM 0 HA CYS A 8 16.286 9.182 -4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.981 10.120 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.909 8.682 -1.885 1.00 0.00 H new ATOM 107 N ALA A 9 17.159 12.317 -3.872 1.00 0.00 N ATOM 108 CA ALA A 9 17.113 13.614 -4.600 1.00 0.00 C ATOM 109 C ALA A 9 18.460 14.386 -4.442 1.00 0.00 C ATOM 110 O ALA A 9 18.637 15.141 -3.483 1.00 0.00 O ATOM 111 CB ALA A 9 15.928 14.440 -4.057 1.00 0.00 C ATOM 0 H ALA A 9 17.722 12.349 -3.022 1.00 0.00 H new ATOM 0 HA ALA A 9 16.970 13.435 -5.666 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.880 15.395 -4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.999 13.892 -4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.067 14.618 -2.991 1.00 0.00 H new ATOM 117 N TRP A 10 19.397 14.202 -5.393 1.00 0.00 N ATOM 118 CA TRP A 10 20.719 14.907 -5.443 1.00 0.00 C ATOM 119 C TRP A 10 21.537 15.012 -4.103 1.00 0.00 C ATOM 120 O TRP A 10 22.257 14.078 -3.747 1.00 0.00 O ATOM 121 CB TRP A 10 20.636 16.153 -6.375 1.00 0.00 C ATOM 122 CG TRP A 10 19.834 17.379 -5.909 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.432 17.511 -5.954 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.302 18.576 -5.392 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.007 18.762 -5.472 1.00 0.00 N ATOM 126 CE2 TRP A 10 19.181 19.395 -5.110 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.618 19.051 -5.150 1.00 0.00 C ATOM 128 CZ2 TRP A 10 19.364 20.694 -4.594 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.772 20.341 -4.644 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.663 21.152 -4.373 1.00 0.00 C ATOM 0 H TRP A 10 19.266 13.551 -6.167 1.00 0.00 H new ATOM 0 HA TRP A 10 21.425 14.234 -5.930 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.655 16.483 -6.575 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.215 15.826 -7.325 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.764 16.743 -6.315 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.054 19.119 -5.405 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.477 18.429 -5.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.514 21.323 -4.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.765 20.722 -4.458 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.816 22.149 -3.986 1.00 0.00 H new ATOM 141 N ARG A 11 21.401 16.105 -3.345 1.00 0.00 N ATOM 142 CA ARG A 11 21.515 16.081 -1.860 1.00 0.00 C ATOM 143 C ARG A 11 20.668 17.280 -1.299 1.00 0.00 C ATOM 144 O ARG A 11 21.206 18.338 -0.951 1.00 0.00 O ATOM 145 CB ARG A 11 23.017 16.079 -1.453 1.00 0.00 C ATOM 146 CG ARG A 11 23.300 15.756 0.029 1.00 0.00 C ATOM 147 CD ARG A 11 24.814 15.654 0.287 1.00 0.00 C ATOM 148 NE ARG A 11 25.104 15.479 1.736 1.00 0.00 N ATOM 149 CZ ARG A 11 25.233 16.468 2.619 1.00 0.00 C ATOM 150 NH1 ARG A 11 25.104 17.723 2.324 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.467 16.156 3.843 1.00 0.00 N ATOM 0 H ARG A 11 21.210 17.031 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 11 21.106 15.172 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.543 15.353 -2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.439 17.058 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.870 16.531 0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.816 14.818 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.225 14.814 -0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.309 16.553 -0.079 1.00 0.00 H new ATOM 0 HE ARG A 11 25.213 14.525 2.081 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.891 18.003 1.366 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.216 18.431 3.049 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.548 15.176 4.113 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.571 16.889 4.545 1.00 0.00 H new ATOM 164 N CYS A 12 19.331 17.142 -1.265 1.00 0.00 N ATOM 165 CA CYS A 12 18.402 18.300 -1.138 1.00 0.00 C ATOM 166 C CYS A 12 18.014 18.659 0.335 1.00 0.00 C ATOM 167 O CYS A 12 17.021 18.214 0.906 1.00 0.00 O ATOM 168 CB CYS A 12 17.190 17.940 -2.025 1.00 0.00 C ATOM 169 SG CYS A 12 16.088 19.358 -2.177 1.00 0.00 S ATOM 0 H CYS A 12 18.859 16.240 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 12 18.884 19.220 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.532 17.628 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.652 17.096 -1.593 1.00 0.00 H new